An all-electron LCGTO study of square and hexagonal plutonium monolayers
Physics Department, The University of Texas at Arlington, Arlington, Texas 76019, USA
2 Applied Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Corresponding author: a firstname.lastname@example.org
Published online: 6 June 2002
The linear combinations of Gaussian type orbitals fitting function (LCGTO-FF) method is used to study the electronic and geometrical properties of plutonium monolayers with square and hexagonal symmetry. The effects of several common approximations are examined: (1) scalar-relativity vs. full-relativity (i.e., with spin-orbit coupling included); (2) paramagnetic vs. spin-polarized; and (3) local-density approximation (LDA) vs. generalized- gradient approximation (GGA). The results indicate that spin-orbit coupling has a much stronger effect on the monolayer properties compared to the effects of spin-polarization. In general, the GGA is found to predict a larger lattice constant and a smaller cohesive energy compared to LDA predictions. We also find a significant compression of the monolayers compared to the bulk, contradicting the only other published result on a Pu monolayer. The current result supports the existence of a δ-like surface on α-Pu.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.15.Nc – Total energy and cohesive energy calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002